2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one

C13H22N2O2S — CID 139376768

IUPAC2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCOCCNc1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C13H22N2O2S/c1-13(2,3)9-10(12(18)11(9)16)15-6-8-17-7-5-14-4/h14-15H,5-8H2,1-4H3
InChIKeyHXWKIDOKCQTNBH-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.60
Rot. Bonds7

About 2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one

2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376768) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376768
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCOCCNc1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C13H22N2O2S/c1-13(2,3)9-10(12(18)11(9)16)15-6-8-17-7-5-14-4/h14-15H,5-8H2,1-4H3
InChIKeyHXWKIDOKCQTNBH-UHFFFAOYSA-N
XLogP1.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180061
3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179776
3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153333307
3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dione
CID 146179835
2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(methyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 157264285
3-[2-(2-aminoethoxy)ethylamino]-2-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;3-[2-(2-aminoethoxy)ethyl-methylamino]-2-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[4-(dipropylamino)butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167568705
3-tert-butyl-4-[2-(methylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 146180040
3-[2-[2-(dimethylamino)ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 155278544
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731
3-tert-butyl-2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(methyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[methyl(propyl)amino]ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167700282
N-methyl-2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 146243407
ethene;N-methyl-2-[2-(methylamino)ethoxy]ethanamine
CID 158445143

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 139376768) is 2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one is CNCCOCCNc1c(C(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is HXWKIDOKCQTNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-13(2,3)9-10(12(18)11(9)16)15-6-8-17-7-5-14-4/h14-15H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one?
2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 270.40 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[2-[2-(methylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).